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Density function study of H-2 adsorption on LiB (010) surface
Haiping, Wang1,2,3; Xuemin, Wang1; Fangfang, Ge1; Mingjie, Zhou1; Weidong, Wu1; Tiecheng, Lu2,3,4
Corresponding AuthorWeidong, Wu(wuweidongding@163.com)
2010-04-01
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume405Issue:7Pages:1792-1795
AbstractFirst principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H-2 molecules on LiB (010) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H-2/LiB(010) systems were calculated separately. It was found that H-2 adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H-2 adsorbing on the LiB surface was mainly due to the interactions among H Is, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds. (C) 2010 Elsevier B.V. All rights reserved.
KeywordDensity functional theory LiB (010) Adsorption energy Electronic structure
DOI10.1016/j.physb.2010.01.041
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000275700200024
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/101877
Collection中国科学院金属研究所
Corresponding AuthorWeidong, Wu
Affiliation1.CAEP, Res Ctr Laser Fus, Mianyang 621900, Peoples R China
2.Sichuan Univ, Dept Phys, Chengdu 610064, Peoples R China
3.Sichuan Univ, Minist Educ, Key Lab Radiat Phys & Technol, Chengdu 610064, Peoples R China
4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Haiping, Wang,Xuemin, Wang,Fangfang, Ge,et al. Density function study of H-2 adsorption on LiB (010) surface[J]. PHYSICA B-CONDENSED MATTER,2010,405(7):1792-1795.
APA Haiping, Wang,Xuemin, Wang,Fangfang, Ge,Mingjie, Zhou,Weidong, Wu,&Tiecheng, Lu.(2010).Density function study of H-2 adsorption on LiB (010) surface.PHYSICA B-CONDENSED MATTER,405(7),1792-1795.
MLA Haiping, Wang,et al."Density function study of H-2 adsorption on LiB (010) surface".PHYSICA B-CONDENSED MATTER 405.7(2010):1792-1795.
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